PubChemLite - Ccg-237714 (C31H41N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(CN2CCCCC2)C3=NC(=NN(C3=O)CN4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C31H41N5O4/c1-38-26-19-24(20-27(39-2)29(26)40-3)25(21-34-15-9-5-10-16-34)28-31(37)36(22-35-17-11-6-12-18-35)33-30(32-28)23-13-7-4-8-14-23/h4,7-8,13-14,19-20,25H,5-6,9-12,15-18,21-22H2,1-3H3

InChIKey

KCLZMTVUCDOBPG-UHFFFAOYSA-N

Compound name

3-phenyl-1-(piperidin-1-ylmethyl)-5-[2-piperidin-1-yl-1-(3,4,5-trimethoxyphenyl)ethyl]-1,2,4-triazin-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	548.32314	238.5
[M+Na]+	570.30508	239.1
[M-H]-	546.30858	244.6
[M+NH4]+	565.34968	234.1
[M+K]+	586.27902	232.2
[M+H-H2O]+	530.31312	220.6
[M+HCOO]-	592.31406	244.1
[M+CH3COO]-	606.32971	240.3
[M+Na-2H]-	568.29053	233.4
[M]+	547.31531	234.6
[M]-	547.31641	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.32314

238.5

[M+Na]+

570.30508

239.1

[M-H]-

546.30858

244.6

[M+NH4]+

565.34968

234.1

[M+K]+

586.27902

232.2

[M+H-H2O]+

530.31312

220.6

[M+HCOO]-

592.31406

244.1

[M+CH3COO]-

606.32971

240.3

[M+Na-2H]-

568.29053

233.4

[M]+

547.31531

234.6

[M]-

547.31641

234.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ccg-237714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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